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11013-97-1 分子结构
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(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one

ChemBase编号:72958
分子式:C29H36O15
平均质量:624.58714
单一同位素质量:624.20542045
SMILES和InChIs

SMILES:
[C@H]1([C@H]([C@H]([C@@H](O[C@H]1C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)Oc1cc(c2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)OC)OC)O)O)O)O)O)O
Canonical SMILES:
COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)[C@H]([C@@H]([C@H]2O)O)O)cc2c1C(=O)C[C@H](O2)c1ccc(c(c1)O)OC
InChI:
InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-18(39-3)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)14(30)6-12/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
InChIKey:
DXLXVXKGRBYXPK-SLRPQMTOSA-N

引用这个纪录

CBID:72958 http://www.chembase.cn/molecule-72958.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one
IUPAC传统名
(2S)-2-(3-hydroxy-4-methoxyphenyl)-5-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one
别名
Methyl-Hesperidin
CAS号
11013-97-1
PubChem SID
162037878
PubChem CID
46783847

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID 价格
Selleck Chemicals
S2323 external link 加入购物车 请登录
数据来源 数据ID
PubChem 46783847 external link

理论计算性质

理论计算性质

JChem
Acid pKa 9.790433  质子受体 15 
质子供体 LogD (pH = 5.5) -0.81868505 
LogD (pH = 7.4) -0.8204151  Log P -0.81866294 
摩尔折射率 145.2493 cm3 极化性 58.561928 Å3
极化表面积 223.29 Å2 可自由旋转的化学键
里宾斯基五规则 false 

分子性质

分子性质

安全信息 产品相关信息 生物活性(PubChem)
保存条件
-20°C expand 查看数据来源
成盐信息
Free Base expand 查看数据来源

详细说明

详细说明

Selleck Chemicals Selleck Chemicals
Selleck Chemicals -  S2323 external link
Research Area: Cardiovascular Disease , Inflammation
Biological Activity:
Methyl-Hesperidin is a flavanone glycoside (flavonoid) (C28H34O15) found abundantly in citrus fruits. Its aglycone form is called hesperetin. Its name is derived from the Hesperides nymphs of Greek mythology. Hesperidin is believed to play a role in plant defense. Hesperidin reduced cholesterol and blood pressure in rats. Hesperidin has anti-inflammatory effects. Hesperidin is also a potential sedative, possibly acting through opioid or adenosine receptors.Some in vitro results applied only to the aglycone form. Hesperidin also showed the ability to penetrate the blood-brain barrier in an in vitro model. [1]

参考文献

参考文献

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  • http://en.wikipedia.org/wiki/Hesperidin
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专利

专利

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互联网资源

互联网资源

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